numpy>=1.18.4
autograd>=1.3
scipy>=1.5.2
networkx

[:python_version < "3.11"]
tomli>=1.1.0

[aimnet2]
ase
torch

[all]
ase
build
dscribe
geometric>=1.1
h5py
hdbscan
matplotlib
MDAnalysis
mlatom
openbabel>=3.2.0
pandas>=1.0.5
pyh5md
rdkit
pytest
scikit-learn>=0.23.2
sphinx
sphinx-rtd-theme
torch
torchani==2.0
twine

[conformer]
rdkit

[docs]
sphinx
sphinx-rtd-theme

[ml]
h5py
mlatom
pandas>=1.0.5
pyh5md
torch
torchani==2.0

[openbabel]
openbabel>=3.2.0

[selection]
MDAnalysis
ase
dscribe
hdbscan
matplotlib
pandas>=1.0.5
scikit-learn>=0.23.2

[test]
pytest
build
twine

[xtb]
ase
geometric>=1.1
